(7R,8S,10S,13R,14S,17R)-17-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 5455273b-7f26-4782-b2ac-fdbb2f41c602 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (7R,8S,10S,13R,14S,17R)-17-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C1CCC2C1(CC=C3C2C(CC4=CC(=O)C=CC43C)O)C)C(CC(C)(C(C)(C)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2[C@@H](CC4=CC(=O)C=C[C@@]43C)O)C)[C@@H](C[C@](C)(C(C)(C)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| InChI | InChI=1S/C34H52O10/c1-17(24(15-34(6,42)31(2,3)41)43-30-29(40)28(39)27(38)25(16-35)44-30)20-7-8-21-26-22(10-12-33(20,21)5)32(4)11-9-19(36)13-18(32)14-23(26)37/h9-11,13,17,20-21,23-30,35,37-42H,7-8,12,14-16H2,1-6H3/t17-,20+,21-,23+,24+,25+,26-,27+,28-,29+,30+,32-,33+,34+/m0/s1 |
| InChI Key | QQNRVIVAGCKHLS-AKPVVLBGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H52O10 |
| Molecular Weight | 620.80 g/mol |
| Exact Mass | 620.35604785 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (7R,8S,10S,13R,14S,17R)-17-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/844943f0-8585-11ee-bd9b-f1a8701fbb51.jpg "2D Structure of (7R,8S,10S,13R,14S,17R)-17-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9026 | 90.26% |
| Caco-2 | - | 0.8626 | 86.26% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8474 | 84.74% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8194 | 81.94% |
| OATP1B3 inhibitior | - | 0.2724 | 27.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6568 | 65.68% |
| BSEP inhibitior | + | 0.7217 | 72.17% |
| P-glycoprotein inhibitior | + | 0.6599 | 65.99% |
| P-glycoprotein substrate | + | 0.5530 | 55.30% |
| CYP3A4 substrate | + | 0.7256 | 72.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8912 | 89.12% |
| CYP3A4 inhibition | - | 0.8752 | 87.52% |
| CYP2C9 inhibition | - | 0.8084 | 80.84% |
| CYP2C19 inhibition | - | 0.9022 | 90.22% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.8266 | 82.66% |
| CYP2C8 inhibition | + | 0.6777 | 67.77% |
| CYP inhibitory promiscuity | - | 0.9107 | 91.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6947 | 69.47% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9367 | 93.67% |
| Skin irritation | + | 0.5185 | 51.85% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.5624 | 56.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8142 | 81.42% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6975 | 69.75% |
| skin sensitisation | - | 0.9059 | 90.59% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6797 | 67.97% |
| Acute Oral Toxicity (c) | III | 0.6684 | 66.84% |
| Estrogen receptor binding | + | 0.7466 | 74.66% |
| Androgen receptor binding | + | 0.7504 | 75.04% |
| Thyroid receptor binding | - | 0.4871 | 48.71% |
| Glucocorticoid receptor binding | + | 0.6777 | 67.77% |
| Aromatase binding | + | 0.6922 | 69.22% |
| PPAR gamma | + | 0.6750 | 67.50% |
| Honey bee toxicity | - | 0.6963 | 69.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.44% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.08% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.93% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.81% | 97.25% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.95% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.94% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.05% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.04% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.88% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.55% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.96% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.65% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.51% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.22% | 95.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.05% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.24% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.89% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.06% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.76% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.53% | 93.04% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.02% | 97.33% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.44% | 99.43% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.18% | 92.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.53% | 95.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.98% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.96% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.91% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.86% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.11% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162988247 |
| LOTUS | LTS0159637 |
| wikiData | Q105225939 |